(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C18H25N5O — CID 154812943

IUPAC(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(Cc3cncnc3)C[C@@H]2C[C@@H]1n1cc(C)cn1
InChIInChI=1S/C18H25N5O/c1-13-5-21-23(8-13)17-3-15-10-22(9-14-6-19-12-20-7-14)11-16(15)4-18(17)24-2/h5-8,12,15-18H,3-4,9-11H2,1-2H3/t15-,16+,17-,18-/m0/s1
InChIKeyJNNPBDXUVPRJJF-MHORFTMASA-N
MW327.43 g/mol
LogP2.08
Rot. Bonds4

About (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154812943) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154812943
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(Cc3cncnc3)C[C@@H]2C[C@@H]1n1cc(C)cn1
InChIInChI=1S/C18H25N5O/c1-13-5-21-23(8-13)17-3-15-10-22(9-14-6-19-12-20-7-14)11-16(15)4-18(17)24-2/h5-8,12,15-18H,3-4,9-11H2,1-2H3/t15-,16+,17-,18-/m0/s1
InChIKeyJNNPBDXUVPRJJF-MHORFTMASA-N
XLogP2.08
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154812943) is (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is CO[C@H]1C[C@@H]2CN(Cc3cncnc3)C[C@@H]2C[C@@H]1n1cc(C)cn1.
What is the InChIKey of (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is JNNPBDXUVPRJJF-MHORFTMASA-N. The full InChI is InChI=1S/C18H25N5O/c1-13-5-21-23(8-13)17-3-15-10-22(9-14-6-19-12-20-7-14)11-16(15)4-18(17)24-2/h5-8,12,15-18H,3-4,9-11H2,1-2H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 327.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154812943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).